but-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H37FN4O3 — CID 59433824

IUPACbut-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC=CCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(=O)N(C)C)c1ccc(F)cc13)C2
InChIInChI=1S/C27H37FN4O3/c1-4-5-14-35-26(34)32-20-7-8-21(32)17-22(16-20)30-12-10-27(11-13-30)18-31(25(33)29(2)3)24-9-6-19(28)15-23(24)27/h4-6,9,15,20-22H,7-8,10-14,16-18H2,1-3H3
InChIKeyFFINYEIOYURYQQ-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.37
Rot. Bonds3

About but-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

but-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59433824) has the molecular formula C27H37FN4O3 and a molecular weight of 484.62 g/mol. Its IUPAC name is but-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebut-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID59433824
Molecular FormulaC27H37FN4O3
Molecular Weight484.62 g/mol
Exact Mass484.28
IUPAC Namebut-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC=CCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(=O)N(C)C)c1ccc(F)cc13)C2
InChIInChI=1S/C27H37FN4O3/c1-4-5-14-35-26(34)32-20-7-8-21(32)17-22(16-20)30-12-10-27(11-13-30)18-31(25(33)29(2)3)24-9-6-19(28)15-23(24)27/h4-6,9,15,20-22H,7-8,10-14,16-18H2,1-3H3
InChIKeyFFINYEIOYURYQQ-UHFFFAOYSA-N
XLogP4.37
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of but-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59433824) is but-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for but-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for but-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC=CCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(=O)N(C)C)c1ccc(F)cc13)C2.
What is the InChIKey of but-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FFINYEIOYURYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O3/c1-4-5-14-35-26(34)32-20-7-8-21(32)17-22(16-20)30-12-10-27(11-13-30)18-31(25(33)29(2)3)24-9-6-19(28)15-23(24)27/h4-6,9,15,20-22H,7-8,10-14,16-18H2,1-3H3.
What are the key properties of but-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
but-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 3-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59433824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).